2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide

C28H28FN5O2S — CID 3623542

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NN=Cc3cccc(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H28FN5O2S/c1-28(2,3)21-10-8-20(9-11-21)26-32-33-27(34(26)23-12-14-24(36-4)15-13-23)37-18-25(35)31-30-17-19-6-5-7-22(29)16-19/h5-17H,18H2,1-4H3,(H,31,35)
InChIKeyLZXKXNHWQJCTCK-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.62
Rot. Bonds8

About 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide (PubChem CID 3623542) has the molecular formula C28H28FN5O2S and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide
PubChem CID3623542
Molecular FormulaC28H28FN5O2S
Molecular Weight517.63 g/mol
Exact Mass517.19
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NN=Cc3cccc(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H28FN5O2S/c1-28(2,3)21-10-8-20(9-11-21)26-32-33-27(34(26)23-12-14-24(36-4)15-13-23)37-18-25(35)31-30-17-19-6-5-7-22(29)16-19/h5-17H,18H2,1-4H3,(H,31,35)
InChIKeyLZXKXNHWQJCTCK-UHFFFAOYSA-N
XLogP5.62
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865909
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 6879643
N-[(E)-(3-bromophenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6869834
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6035987
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 2068740
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6866910
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 5178573
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methyl-3-phenylprop-2-enylidene)amino]acetamide
CID 3772547
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6867009
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3580643
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6878757
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide (CID 3623542) is 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide is COc1ccc(-n2c(SCC(=O)NN=Cc3cccc(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide?
The InChIKey is LZXKXNHWQJCTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2S/c1-28(2,3)21-10-8-20(9-11-21)26-32-33-27(34(26)23-12-14-24(36-4)15-13-23)37-18-25(35)31-30-17-19-6-5-7-22(29)16-19/h5-17H,18H2,1-4H3,(H,31,35).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide?
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide has a molecular weight of 517.63 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3623542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).